smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1 ZINC000000024246 343915340 /nfs/dbraw/zinc/91/53/40/343915340.db2.gz UNJRQDPTLDVHOR-UHFFFAOYSA-N 0 0 238.246 3.743 50 5 BHBARN Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000033997 178821286 /nfs/dbraw/zinc/82/12/86/178821286.db2.gz OCIIHACECRRKPN-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN c1cn2c3ccc4ccccc4c3nc2s1 ZINC000000045565 183454891 /nfs/dbraw/zinc/45/48/91/183454891.db2.gz FVFOXXUSGYEFGL-UHFFFAOYSA-N 0 0 224.288 3.702 50 5 BHBARN c1ccn2c(c1)nc1c2ccc2ccccc12 ZINC000000050690 384455024 /nfs/dbraw/zinc/45/50/24/384455024.db2.gz BJDLHZXTOXTTGB-UHFFFAOYSA-N 0 0 218.259 3.641 50 5 BHBARN c1cc2noc3c2c(c1)c1onc2cccc3c21 ZINC000000052714 183378794 /nfs/dbraw/zinc/37/87/94/183378794.db2.gz NPQSOKVVNUQQNF-UHFFFAOYSA-N 0 0 234.214 3.713 50 5 BHBARN O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1 ZINC000000056934 182922018 /nfs/dbraw/zinc/92/20/18/182922018.db2.gz HHLCSFGOTLUREE-UHFFFAOYSA-N 0 0 226.446 3.555 50 5 BHBARN O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl ZINC000000057636 383820638 /nfs/dbraw/zinc/82/06/38/383820638.db2.gz AEBJDOTVYMITIA-UHFFFAOYSA-N 0 0 226.446 3.555 50 5 BHBARN Cc1cc(C(C)(C)C)cc(C)c1[N+](=O)[O-] ZINC000000074703 188098715 /nfs/dbraw/zinc/09/87/15/188098715.db2.gz NZAWLDGUWOQFQA-UHFFFAOYSA-N 0 0 207.273 3.509 50 5 BHBARN O=[N+]([O-])c1ccc(/C=C/c2ccccc2)cc1 ZINC000000080346 344245122 /nfs/dbraw/zinc/24/51/22/344245122.db2.gz ZISCOWXWCHUSMH-VOTSOKGWSA-N 0 0 225.247 3.765 50 5 in-vitro BHBARN O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)cc1 ZINC000000082702 344245146 /nfs/dbraw/zinc/24/51/46/344245146.db2.gz QJTHFMCXPLYBAK-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-] ZINC000000084105 178215833 /nfs/dbraw/zinc/21/58/33/178215833.db2.gz COHVZTXZLIRSTM-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN Cc1ccccc1NCc1cccc([N+](=O)[O-])c1 ZINC000000092850 179306161 /nfs/dbraw/zinc/30/61/61/179306161.db2.gz PZMHFEAVCWYYLO-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN O=[N+]([O-])/C=C/c1cccc(Oc2ccccc2)c1 ZINC000000103596 342674557 /nfs/dbraw/zinc/67/45/57/342674557.db2.gz HCABRSGOYONOEJ-MDZDMXLPSA-N 0 0 241.246 3.726 50 5 BHBARN O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1C=C2 ZINC000000110402 344544874 /nfs/dbraw/zinc/54/48/74/344544874.db2.gz UKZDBVIEPQUMTA-UHFFFAOYSA-N 0 0 239.230 3.871 50 5 BHBARN O=[N+]([O-])c1ccc(-n2ccc3ccccc32)cc1 ZINC000000112799 344544551 /nfs/dbraw/zinc/54/45/51/344544551.db2.gz MUSHEWBPWSITAT-UHFFFAOYSA-N 0 0 238.246 3.539 50 5 BHBARN CC(C)(C)c1ccc(-n2cccc2)c([N+](=O)[O-])c1 ZINC000000140741 188452793 /nfs/dbraw/zinc/45/27/93/188452793.db2.gz BLKRKGNQYLNLKP-UHFFFAOYSA-N 0 0 244.294 3.683 50 5 BHBARN O=[N+]([O-])c1ccsc1Sc1cccs1 ZINC000000149558 182956274 /nfs/dbraw/zinc/95/62/74/182956274.db2.gz IGOGLIXNUNYOHW-UHFFFAOYSA-N 0 0 243.334 3.869 50 5 BHBARN O=[N+]([O-])c1ccccc1Oc1ccccc1F ZINC000000156911 344569313 /nfs/dbraw/zinc/56/93/13/344569313.db2.gz XVZDYNSMGNIZSS-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN O=[N+]([O-])c1c2ccccc2cc2ccccc21 ZINC000000157489 188453148 /nfs/dbraw/zinc/45/31/48/188453148.db2.gz LSIKFJXEYJIZNB-UHFFFAOYSA-N 0 0 223.231 3.901 50 5 in-vitro BHBARN O=[N+]([O-])c1ccccc1CSc1ccccc1 ZINC000000160412 344579072 /nfs/dbraw/zinc/57/90/72/344579072.db2.gz RYVXRZUGRXJNKJ-UHFFFAOYSA-N 0 0 245.303 3.887 50 5 BHBARN O=[N+]([O-])c1ccc(CSc2ccccc2)cc1 ZINC000000162561 182930434 /nfs/dbraw/zinc/93/04/34/182930434.db2.gz NGWOGIJJDCFNAL-UHFFFAOYSA-N 0 0 245.303 3.887 50 5 BHBARN O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl ZINC000000164647 344578757 /nfs/dbraw/zinc/57/87/57/344578757.db2.gz BGKIECJVXXHLDP-UHFFFAOYSA-N 0 0 226.446 3.555 50 5 BHBARN O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)cc1 ZINC000000169925 187243910 /nfs/dbraw/zinc/24/39/10/187243910.db2.gz SORUMIWSFRGDCF-UHFFFAOYSA-N 0 0 249.266 3.885 50 5 BHBARN CC(C)Sc1c(Cl)cccc1[N+](=O)[O-] ZINC000000171254 167336043 /nfs/dbraw/zinc/33/60/43/167336043.db2.gz MYKHRTSIOMWDFG-UHFFFAOYSA-N 0 0 231.704 3.749 50 5 BHBARN CCn1c2ccccc2c2nc3ccccc3nc21 ZINC000000190018 172148303 /nfs/dbraw/zinc/14/83/03/172148303.db2.gz IQAPAXYJGPZPMU-UHFFFAOYSA-N 0 0 247.301 3.758 50 5 BHBARN Cn1c2ccccc2c2[nH]c3ccccc3c21 ZINC000000196640 642751316 /nfs/dbraw/zinc/75/13/16/642751316.db2.gz LDTWBUCGHMQSHP-UHFFFAOYSA-N 0 0 220.275 3.813 50 5 BHBARN c1cnc2c(c1)ccc1c2ccc2cccnc21 ZINC000000225466 383844215 /nfs/dbraw/zinc/84/42/15/383844215.db2.gz SEWFHKXOGALKAV-UHFFFAOYSA-N 0 0 230.270 3.936 50 5 BHBARN Cc1cnc(-c2ccc(C)c([N+](=O)[O-])c2)c(C)c1 ZINC000000225831 383935393 /nfs/dbraw/zinc/93/53/93/383935393.db2.gz GFQDOQLONQAUKG-UHFFFAOYSA-N 0 0 242.278 3.582 50 5 BHBARN Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1 ZINC000000242506 388584191 /nfs/dbraw/zinc/58/41/91/388584191.db2.gz OSDQXPIRKIRPDH-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000000242507 187407981 /nfs/dbraw/zinc/40/79/81/187407981.db2.gz DLKBRTKDSDXWNA-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN Cc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1 ZINC000000279605 179150659 /nfs/dbraw/zinc/15/06/59/179150659.db2.gz FMFXOHFGJYHQCU-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN Cc1ccccc1NCc1ccc([N+](=O)[O-])s1 ZINC000000279689 179306093 /nfs/dbraw/zinc/30/60/93/179306093.db2.gz QUCLNKFTZFWDAC-UHFFFAOYSA-N 0 0 248.307 3.577 50 5 BHBARN Cc1cccc(NCc2cccc([N+](=O)[O-])c2)c1 ZINC000000280178 179150583 /nfs/dbraw/zinc/15/05/83/179150583.db2.gz UFTNIYUMPWMQIL-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1 ZINC000000280367 344675050 /nfs/dbraw/zinc/67/50/50/344675050.db2.gz REJVHXYMOQINDA-UHFFFAOYSA-N 0 0 248.307 3.577 50 5 BHBARN CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000000282106 384004859 /nfs/dbraw/zinc/00/48/59/384004859.db2.gz WWIPEKMAOOJOSK-UHFFFAOYSA-N 0 0 247.275 3.526 50 5 BHBARN COC(=O)c1ccc2ccc3ccccc3c2c1 ZINC000000330283 173891196 /nfs/dbraw/zinc/89/11/96/173891196.db2.gz PFARRVCKSKRETF-UHFFFAOYSA-N 0 0 236.270 3.780 50 5 BHBARN c1ccc2c(c1)ccc1c3c(nnc21)CCCC3 ZINC000000336802 383856796 /nfs/dbraw/zinc/85/67/96/383856796.db2.gz PQNSIVGDFCPBGF-UHFFFAOYSA-N 0 0 234.302 3.662 50 5 BHBARN O=c1oc2c(ccc3ccccc32)cc1Cl ZINC000000336955 342683780 /nfs/dbraw/zinc/68/37/80/342683780.db2.gz NRAFVZOBWKXRNA-UHFFFAOYSA-N 0 0 230.650 3.600 50 5 BHBARN O=[N+]([O-])c1cc2c3c(cccc3c1Cl)CC2 ZINC000000337334 182925650 /nfs/dbraw/zinc/92/56/50/182925650.db2.gz BIAGLVOSHCXSQV-UHFFFAOYSA-N 0 0 233.654 3.500 50 5 BHBARN Cc1ccc([N+](=O)[O-])c(C)c1CC(C)(C)C ZINC000000345387 178927859 /nfs/dbraw/zinc/92/78/59/178927859.db2.gz DXGMIRNDAOYVDI-UHFFFAOYSA-N 0 0 221.300 3.800 50 5 BHBARN O=[N+]([O-])c1c2scnc2c(Cl)cc1Cl ZINC000000367557 188453198 /nfs/dbraw/zinc/45/31/98/188453198.db2.gz JQXGFGJCSRTAGD-UHFFFAOYSA-N 0 0 249.078 3.511 50 5 BHBARN Cc1c(Cl)cc([N+](=O)[O-])c(Cl)c1Cl ZINC000000368221 177596010 /nfs/dbraw/zinc/59/60/10/177596010.db2.gz OZTVOUBBPNUZDA-UHFFFAOYSA-N 0 0 240.473 3.863 50 5 BHBARN O=[N+]([O-])c1ccc2sc3ccccc3c2c1 ZINC000000383281 344737863 /nfs/dbraw/zinc/73/78/63/344737863.db2.gz GXLYVLHWXVRVKI-UHFFFAOYSA-N 0 0 229.260 3.963 50 5 in-vitro BHBARN CC(=O)Nc1cccc2cc3ccccc3cc21 ZINC000000399863 356359024 /nfs/dbraw/zinc/35/90/24/356359024.db2.gz QRIJEPHXWKXBDD-UHFFFAOYSA-N 0 0 235.286 3.951 50 5 BHBARN COC(=O)c1c2ccccc2cc2ccccc21 ZINC000000400397 173846565 /nfs/dbraw/zinc/84/65/65/173846565.db2.gz PHOYNPDEAQEHQR-UHFFFAOYSA-N 0 0 236.270 3.780 50 5 BHBARN CC(=O)Nc1ccc2cc3ccccc3cc2c1 ZINC000000402219 187537853 /nfs/dbraw/zinc/53/78/53/187537853.db2.gz NEXGLKJLQODWDW-UHFFFAOYSA-N 0 0 235.286 3.951 50 5 BHBARN Cc1ccc(C)c(Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000000437277 187925452 /nfs/dbraw/zinc/92/54/52/187925452.db2.gz KRBDDRLJWAFMJY-UHFFFAOYSA-N 0 0 241.290 3.802 50 5 BHBARN O=[N+]([O-])c1ccc2[nH]c3ccc(Cl)cc3c2c1 ZINC000000438178 182940884 /nfs/dbraw/zinc/94/08/84/182940884.db2.gz LFMZIXWIKSDZPY-UHFFFAOYSA-N 0 0 246.653 3.883 50 5 BHBARN COCc1nc2ccccc2c2ccccc12 ZINC000000439904 642774574 /nfs/dbraw/zinc/77/45/74/642774574.db2.gz VMMDBAKTQBPENK-UHFFFAOYSA-N 0 0 223.275 3.534 50 5 BHBARN O=[N+]([O-])c1ccc(-c2ccco2)c(Cl)c1 ZINC000000448195 182926591 /nfs/dbraw/zinc/92/65/91/182926591.db2.gz XTOCNTPPZLDXRT-UHFFFAOYSA-N 0 0 223.615 3.508 50 5 BHBARN CC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000453410 387440400 /nfs/dbraw/zinc/44/04/00/387440400.db2.gz OTBJIEUPODKWMZ-UHFFFAOYSA-N 0 0 248.307 3.842 50 5 BHBARN c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000000457215 384694952 /nfs/dbraw/zinc/69/49/52/384694952.db2.gz WRQHNSKKYGHTLO-UHFFFAOYSA-N 0 0 218.259 3.869 50 5 BHBARN CSc1ccccc1-c1ccccc1[N+](=O)[O-] ZINC000000478172 346272659 /nfs/dbraw/zinc/27/26/59/346272659.db2.gz JAFLVWLZURLDHU-UHFFFAOYSA-N 0 0 245.303 3.984 50 5 BHBARN O=[N+]([O-])c1ccsc1/C=C/c1cccs1 ZINC000000480742 182955894 /nfs/dbraw/zinc/95/58/94/182955894.db2.gz LDIBMMXHZOWECK-ONEGZZNKSA-N 0 0 237.305 3.888 50 5 BHBARN CC(C)c1ccc(C2CC2)c([N+](=O)[O-])c1 ZINC000000492672 167592149 /nfs/dbraw/zinc/59/21/49/167592149.db2.gz YGPQDWCTSAEZKC-UHFFFAOYSA-N 0 0 205.257 3.596 50 5 BHBARN O=[N+]([O-])c1ccc(Sc2ccccc2)cc1 ZINC000000500614 188273510 /nfs/dbraw/zinc/27/35/10/188273510.db2.gz RJCBYBQJVXVVKB-UHFFFAOYSA-N 0 0 231.276 3.746 50 5 BHBARN O=[N+]([O-])c1ccc(-c2cc3ccccc3[nH]2)cc1 ZINC000000552946 182926220 /nfs/dbraw/zinc/92/62/20/182926220.db2.gz XQPZWUIUIIIIRL-UHFFFAOYSA-N 0 0 238.246 3.743 50 5 BHBARN O=[N+]([O-])c1ccccc1Oc1ccc(F)cc1 ZINC000000570612 342690417 /nfs/dbraw/zinc/69/04/17/342690417.db2.gz LYUGUAHSQDRBNF-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN O=[N+]([O-])c1ccccc1Sc1ccccc1 ZINC000000581316 182952205 /nfs/dbraw/zinc/95/22/05/182952205.db2.gz ZPWNCSAEXUDWTN-UHFFFAOYSA-N 0 0 231.276 3.746 50 5 BHBARN O=[N+]([O-])c1ccc(Oc2cccc(F)c2)cc1 ZINC000000612103 182939992 /nfs/dbraw/zinc/93/99/92/182939992.db2.gz KEPNOAVJAHCJDK-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN O=[N+]([O-])c1cccc(/C=C/c2ccccc2)c1 ZINC000000620362 182943616 /nfs/dbraw/zinc/94/36/16/182943616.db2.gz NJYCKJGNJMIWCQ-MDZDMXLPSA-N 0 0 225.247 3.765 50 5 BHBARN O=[N+]([O-])c1ccc(-c2cc3ccccn3c2)cc1 ZINC000000752020 350038302 /nfs/dbraw/zinc/03/83/02/350038302.db2.gz CCRXTYXEWWXCOM-UHFFFAOYSA-N 0 0 238.246 3.515 50 5 BHBARN Cn1c2c3ccccc3nc-2cc2ccccc21 ZINC000000898100 342694470 /nfs/dbraw/zinc/69/44/70/342694470.db2.gz KURWKDDWCJELSV-UHFFFAOYSA-N 0 0 232.286 3.831 50 5 biogenic,in-vitro BHBARN O=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1 ZINC000000911877 182942290 /nfs/dbraw/zinc/94/22/90/182942290.db2.gz DGLXHSCBBDDCLH-UHFFFAOYSA-N 0 0 246.266 3.784 50 5 BHBARN O=[N+]([O-])c1c(-c2ccccc2)cc2ccccn21 ZINC000000985448 346171093 /nfs/dbraw/zinc/17/10/93/346171093.db2.gz CJCGHRVOKPWGRN-UHFFFAOYSA-N 0 0 238.246 3.515 50 5 BHBARN O=Cc1cc2ccc3ccccc3c2nc1Cl ZINC000001096784 182864395 /nfs/dbraw/zinc/86/43/95/182864395.db2.gz ILQXWTLCNHXZMJ-UHFFFAOYSA-N 0 0 241.677 3.854 50 5 BHBARN O=Cc1c2ccccc2cc2ccccc12 ZINC000001235187 383891571 /nfs/dbraw/zinc/89/15/71/383891571.db2.gz YMNKUHIVVMFOFO-UHFFFAOYSA-N 0 0 206.244 3.806 50 5 BHBARN Cc1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000001241426 178937533 /nfs/dbraw/zinc/93/75/33/178937533.db2.gz IMTJKSASESQALZ-UHFFFAOYSA-N 0 0 233.274 3.573 50 5 BHBARN Cc1cc2nc3ccccc3n2c2ccccc12 ZINC000001273199 178303439 /nfs/dbraw/zinc/30/34/39/178303439.db2.gz VPBZGPHGDZYQDE-UHFFFAOYSA-N 0 0 232.286 3.949 50 5 BHBARN O=[N+]([O-])c1ccccc1SCc1ccccc1 ZINC000001399489 182951970 /nfs/dbraw/zinc/95/19/70/182951970.db2.gz BNRRWFHXFMJHDW-UHFFFAOYSA-N 0 0 245.303 3.887 50 5 BHBARN O=[N+]([O-])c1ccc(SCc2ccccc2)cc1 ZINC000001399494 353352634 /nfs/dbraw/zinc/35/26/34/353352634.db2.gz OIWYQDTUUYUAOX-UHFFFAOYSA-N 0 0 245.303 3.887 50 5 BHBARN CCc1nc2ccccc2c2nc3ccccc3n21 ZINC000001403780 172013283 /nfs/dbraw/zinc/01/32/83/172013283.db2.gz WKUBCDANAQGKKX-UHFFFAOYSA-N 0 0 247.301 3.598 50 5 BHBARN O=[N+]([O-])c1cccc(-c2cc3ccccc3[nH]2)c1 ZINC000001519031 355929999 /nfs/dbraw/zinc/92/99/99/355929999.db2.gz MUIKTPZMBVNQFQ-UHFFFAOYSA-N 0 0 238.246 3.743 50 5 BHBARN COc1ccc2c3cc([N+](=O)[O-])oc3ccc2c1 ZINC000001574599 175222842 /nfs/dbraw/zinc/22/28/42/175222842.db2.gz BRRIJZQYTOFDAF-UHFFFAOYSA-N 0 0 243.218 3.503 50 5 BHBARN O=Cc1cc2ccccc2c2ccccc12 ZINC000001577094 383907752 /nfs/dbraw/zinc/90/77/52/383907752.db2.gz QECIGCMPORCORE-UHFFFAOYSA-N 0 0 206.244 3.806 50 5 in-vitro BHBARN O=Cc1ccc2ccc3ccccc3c2c1 ZINC000001595035 356364461 /nfs/dbraw/zinc/36/44/61/356364461.db2.gz LHEOFIBQZSRTNC-UHFFFAOYSA-N 0 0 206.244 3.806 50 5 BHBARN O=[N+]([O-])c1ccc(C2CCCCC2)cc1 ZINC000001602788 387069037 /nfs/dbraw/zinc/06/90/37/387069037.db2.gz FUVKJYZTELKRRB-UHFFFAOYSA-N 0 0 205.257 3.643 50 5 BHBARN Cc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000001605976 387070039 /nfs/dbraw/zinc/07/00/39/387070039.db2.gz ANVKUDDLGAYXIW-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN O=Cc1c2ccccc2c(C=O)c2ccccc12 ZINC000001607402 383913353 /nfs/dbraw/zinc/91/33/53/383913353.db2.gz SBRUFOSORMQHES-UHFFFAOYSA-N 0 0 234.254 3.618 50 5 in-vitro BHBARN c1ccc2c(c1)c1ccccc1c1nccnc21 ZINC000001621214 383912828 /nfs/dbraw/zinc/91/28/28/383912828.db2.gz KBBSSGXNXGXONI-UHFFFAOYSA-N 0 0 230.270 3.936 50 5 BHBARN O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl ZINC000001682071 357133659 /nfs/dbraw/zinc/13/36/59/357133659.db2.gz IBRBMZRLVYKVRF-UHFFFAOYSA-N 0 0 226.446 3.555 50 5 BHBARN O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)ccc1-2 ZINC000001687595 357133705 /nfs/dbraw/zinc/13/37/05/357133705.db2.gz HJFWZNLUJDRROD-UHFFFAOYSA-N 0 0 245.665 3.819 50 5 BHBARN O=Cc1cccc2ccc3ccccc3c12 ZINC000001697523 342710078 /nfs/dbraw/zinc/71/00/78/342710078.db2.gz ZCPCNJUBMFWRRB-UHFFFAOYSA-N 0 0 206.244 3.806 50 5 BHBARN Cc1ccccc1Oc1ccccc1[N+](=O)[O-] ZINC000001718034 179314493 /nfs/dbraw/zinc/31/44/93/179314493.db2.gz GIPFZNBCINBEIJ-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN Cc1cc2nc3[nH]c4ccccc4c3nc2cc1C ZINC000001718946 178303969 /nfs/dbraw/zinc/30/39/69/178303969.db2.gz SCFUIWRRMXBZFO-UHFFFAOYSA-N 0 0 247.301 3.881 50 5 BHBARN OCCc1c2ccccc2cc2ccccc21 ZINC000001720934 183100594 /nfs/dbraw/zinc/10/05/94/183100594.db2.gz KLNMQYHQWUWCPG-UHFFFAOYSA-N 0 0 222.287 3.528 50 5 BHBARN CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000001842147 172149516 /nfs/dbraw/zinc/14/95/16/172149516.db2.gz WONHLSYSHMRRGO-UHFFFAOYSA-N 0 0 240.262 3.723 50 5 BHBARN O=[N+]([O-])c1cc2ccccc2c2ccccc21 ZINC000001845449 342712878 /nfs/dbraw/zinc/71/28/78/342712878.db2.gz QTTCNQHPKFAYEZ-UHFFFAOYSA-N 0 0 223.231 3.901 50 5 BHBARN c1ccc2c(c1)[nH]c1nc3ccccc3cc21 ZINC000001847615 183460333 /nfs/dbraw/zinc/46/03/33/183460333.db2.gz RDFSPMPXDYGXHP-UHFFFAOYSA-N 0 0 218.259 3.869 50 5 BHBARN O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000002034039 360414306 /nfs/dbraw/zinc/41/43/06/360414306.db2.gz HKWAORHMKKVNIB-UHFFFAOYSA-N 0 0 233.654 3.915 50 5 BHBARN CCn1c2ccccc2c2cccc([N+](=O)[O-])c21 ZINC000002054116 172148395 /nfs/dbraw/zinc/14/83/95/172148395.db2.gz UXDJRTJBUZQBEB-UHFFFAOYSA-N 0 0 240.262 3.723 50 5 BHBARN Cc1cc(-c2ccccc2)cc(C)c1[N+](=O)[O-] ZINC000002166220 363496081 /nfs/dbraw/zinc/49/60/81/363496081.db2.gz AWZXPCPKJAORSZ-UHFFFAOYSA-N 0 0 227.263 3.879 50 5 BHBARN Cc1ccc(NCc2ccccc2)cc1[N+](=O)[O-] ZINC000002167996 363495818 /nfs/dbraw/zinc/49/58/18/363495818.db2.gz PZHYWYXHNFFMRO-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN C=Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000002294735 369048661 /nfs/dbraw/zinc/04/86/61/369048661.db2.gz FNALUOMDZYDJLK-UHFFFAOYSA-N 0 0 238.246 3.803 50 5 BHBARN Cc1ccccc1-c1cccc([N+](=O)[O-])c1 ZINC000002522200 179237182 /nfs/dbraw/zinc/23/71/82/179237182.db2.gz FLOWAYYOKMXTAH-UHFFFAOYSA-N 0 0 213.236 3.570 50 5 BHBARN O=Cc1cc2cc3ccccc3cc2cc1C=O ZINC000002556290 384168964 /nfs/dbraw/zinc/16/89/64/384168964.db2.gz HTKKRNQMBYGFMV-UHFFFAOYSA-N 0 0 234.254 3.618 50 5 in-vitro BHBARN CCCC[N+]([O-])(CCCC)CCCC ZINC000002572271 169016671 /nfs/dbraw/zinc/01/66/71/169016671.db2.gz QDTCBEZXBDUOCR-UHFFFAOYSA-N 0 0 201.354 3.701 50 5 BHBARN O=[N+]([O-])c1cccc(Sc2ccccc2)c1 ZINC000002575271 188455783 /nfs/dbraw/zinc/45/57/83/188455783.db2.gz LHVHVBIVNJWKDK-UHFFFAOYSA-N 0 0 231.276 3.746 50 5 BHBARN CCCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000002584493 371603331 /nfs/dbraw/zinc/60/33/31/371603331.db2.gz VLMYJULPWGTTAV-UHFFFAOYSA-N 0 0 223.272 3.554 50 5 BHBARN C=Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000002699804 368068781 /nfs/dbraw/zinc/06/87/81/368068781.db2.gz YLTCIFYRTJGNDL-UHFFFAOYSA-N 0 0 245.285 3.838 50 5 BHBARN CCCSc1ccc(Cl)cc1[N+](=O)[O-] ZINC000002877313 169341235 /nfs/dbraw/zinc/34/12/35/169341235.db2.gz UPTVAUWRMRJHMI-UHFFFAOYSA-N 0 0 231.704 3.750 50 5 BHBARN Cc1cccc(NCc2ccc([N+](=O)[O-])s2)c1 ZINC000002893989 179149903 /nfs/dbraw/zinc/14/99/03/179149903.db2.gz PRKLVHHQIPDVDC-UHFFFAOYSA-N 0 0 248.307 3.577 50 5 BHBARN CC(C)(c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000003080653 371868422 /nfs/dbraw/zinc/86/84/22/371868422.db2.gz PLUFIEMAHLUXSZ-UHFFFAOYSA-N 0 0 241.290 3.921 50 5 BHBARN Cc1ccc(-c2ccccc2)c([N+](=O)[O-])c1 ZINC000003129849 178326809 /nfs/dbraw/zinc/32/68/09/178326809.db2.gz CAXAVZJOAGEUIU-UHFFFAOYSA-N 0 0 213.236 3.570 50 5 BHBARN CC(=O)c1cnc2ccc3ccccc3c2c1 ZINC000003132228 388841791 /nfs/dbraw/zinc/84/17/91/388841791.db2.gz DAHZLHKTRJVJPP-UHFFFAOYSA-N 0 0 221.259 3.591 50 5 BHBARN Cc1nc2ccccc2c2c(N)c3ccccc3n21 ZINC000003281374 180101753 /nfs/dbraw/zinc/10/17/53/180101753.db2.gz JXDDRDSPPIIJOQ-UHFFFAOYSA-N 0 0 247.301 3.531 50 5 BHBARN CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000003440625 491105951 /nfs/dbraw/zinc/10/59/51/491105951.db2.gz LOTZHTNRBWCOJB-UHFFFAOYSA-N 0 0 247.275 3.526 50 5 BHBARN O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)cc1 ZINC000003843446 182937424 /nfs/dbraw/zinc/93/74/24/182937424.db2.gz XIKRXMHWCDNQDS-UHFFFAOYSA-N 0 0 248.669 3.992 50 5 BHBARN Cc1cc2cc3ccccc3cc2cc(C)c1=O ZINC000003847100 178295946 /nfs/dbraw/zinc/29/59/46/178295946.db2.gz GHLLBBHANFDRHR-UHFFFAOYSA-N 0 0 234.298 3.970 50 5 BHBARN O=c1c2ccccc2cc2ccc3ccccc3n21 ZINC000003847872 342738236 /nfs/dbraw/zinc/73/82/36/342738236.db2.gz GFCQXUMPLPLNOG-UHFFFAOYSA-N 0 0 245.281 3.606 50 5 BHBARN O=c1c2ccccc2cc2c3ccccc3ccn21 ZINC000003847877 342738228 /nfs/dbraw/zinc/73/82/28/342738228.db2.gz FMTKVOIBTFISBR-UHFFFAOYSA-N 0 0 245.281 3.606 50 5 BHBARN O=[N+]([O-])c1ccc(Cl)cc1Nc1ccccc1 ZINC000003861187 351351021 /nfs/dbraw/zinc/35/10/21/351351021.db2.gz FPKHZBVGKMTUHB-UHFFFAOYSA-N 0 0 248.669 3.992 50 5 in-vitro BHBARN O=[N+]([O-])c1cccc(-c2cc3ccccn3c2)c1 ZINC000003881261 182942762 /nfs/dbraw/zinc/94/27/62/182942762.db2.gz WDNGCEBMFLHBOX-UHFFFAOYSA-N 0 0 238.246 3.515 50 5 BHBARN CCOc1c2ccccc2nc2ccccc21 ZINC000003908458 342739620 /nfs/dbraw/zinc/73/96/20/342739620.db2.gz IETBVHNTSXTIDT-UHFFFAOYSA-N 0 0 223.275 3.787 50 5 BHBARN CCNc1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000004015017 170173005 /nfs/dbraw/zinc/17/30/05/170173005.db2.gz CVWCYJBJPPCAML-UHFFFAOYSA-N 0 0 242.278 3.694 50 5 BHBARN O=Cc1c[nH]c2ccc3c4ccccc4oc3c12 ZINC000004026346 182860816 /nfs/dbraw/zinc/86/08/16/182860816.db2.gz RIKAHNAAHFQHIL-UHFFFAOYSA-N 0 0 235.242 3.880 50 5 BHBARN O=Cc1cc2c(ccc3c4ccccc4oc23)[nH]1 ZINC000004027751 182863436 /nfs/dbraw/zinc/86/34/36/182863436.db2.gz FHLTUAVHOUNDIG-UHFFFAOYSA-N 0 0 235.242 3.880 50 5 BHBARN Cc1ccc(C)c2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000004073032 178507777 /nfs/dbraw/zinc/50/77/77/178507777.db2.gz OEENCKLKSYVWPU-UHFFFAOYSA-N 0 0 240.262 3.846 50 5 BHBARN Cc1ccc2nc3ccccc3c(C=O)c2c1 ZINC000004100751 342742266 /nfs/dbraw/zinc/74/22/66/342742266.db2.gz PIBZGMVFXCKDER-UHFFFAOYSA-N 0 0 221.259 3.509 50 5 BHBARN CON=c1c2ccccc2sc2ccccc21 ZINC000004114087 174663039 /nfs/dbraw/zinc/66/30/39/174663039.db2.gz YDRLVBQUPFWLQK-UHFFFAOYSA-N 0 0 241.315 3.517 50 5 BHBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2C ZINC000004123294 178959456 /nfs/dbraw/zinc/95/94/56/178959456.db2.gz CMCFXZHCNYNTKD-UHFFFAOYSA-N 0 0 247.301 3.583 50 5 BHBARN Cc1ccc(Oc2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000004173939 178820462 /nfs/dbraw/zinc/82/04/62/178820462.db2.gz XBOFAFRVJRTNDS-UHFFFAOYSA-N 0 0 247.225 3.835 50 5 BHBARN O=c1cc(C(F)F)oc2c1ccc1ccccc12 ZINC000004186859 182992703 /nfs/dbraw/zinc/99/27/03/182992703.db2.gz KNUJYYIPVGGTID-UHFFFAOYSA-N 0 0 246.212 3.884 50 5 BHBARN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004365660 342857805 /nfs/dbraw/zinc/85/78/05/342857805.db2.gz AMAHTMJTDVOIFX-UHFFFAOYSA-N 0 0 228.251 3.647 50 5 BHBARN Cc1ccc(Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004371987 342858640 /nfs/dbraw/zinc/85/86/40/342858640.db2.gz RJBXLPRREJWPJI-UHFFFAOYSA-N 0 0 228.251 3.647 50 5 BHBARN C[C@@]12CCCCC1=Nc1ccc([N+](=O)[O-])cc12 ZINC000004571247 342896513 /nfs/dbraw/zinc/89/65/13/342896513.db2.gz DWGKJSWANFYAIX-ZDUSSCGKSA-N 0 0 230.267 3.513 50 5 BHBARN C[C@]12CCCCC1=Nc1ccc([N+](=O)[O-])cc12 ZINC000004571249 384431896 /nfs/dbraw/zinc/43/18/96/384431896.db2.gz DWGKJSWANFYAIX-CYBMUJFWSA-N 0 0 230.267 3.513 50 5 BHBARN O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1 ZINC000004578894 342896614 /nfs/dbraw/zinc/89/66/14/342896614.db2.gz GYOVQZDXSHTPBS-UHFFFAOYSA-N 0 0 248.669 3.992 50 5 BHBARN C[C@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000004687474 176936935 /nfs/dbraw/zinc/93/69/35/176936935.db2.gz ZXWZAJHMLLPWEU-NSHDSACASA-N 0 0 242.278 3.768 50 5 BHBARN C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000004687475 343955223 /nfs/dbraw/zinc/95/52/23/343955223.db2.gz ZXWZAJHMLLPWEU-LLVKDONJSA-N 0 0 242.278 3.768 50 5 BHBARN CC(C)(C)CNc1cc(Cl)ccc1[N+](=O)[O-] ZINC000004703653 343970345 /nfs/dbraw/zinc/97/03/45/343970345.db2.gz URSPAQQBUJWFSA-UHFFFAOYSA-N 0 0 242.706 3.706 50 5 BHBARN C/C(=C\c1ccc(Cl)cc1Cl)[N+](=O)[O-] ZINC000004709398 191120797 /nfs/dbraw/zinc/12/07/97/191120797.db2.gz ZAQYCITZNLAPDI-GQCTYLIASA-N 0 0 232.066 3.631 50 5 BHBARN Cc1ccc2c(c1)sc1ccccc1c2=O ZINC000004787726 346607580 /nfs/dbraw/zinc/60/75/80/346607580.db2.gz BQFSURDUHGBXFL-UHFFFAOYSA-N 0 0 226.300 3.723 50 5 BHBARN O=[N+]([O-])c1ccc(Nc2ccccc2)c(Cl)c1 ZINC000004834168 182938100 /nfs/dbraw/zinc/93/81/00/182938100.db2.gz VTRUWMBVCMYXOC-UHFFFAOYSA-N 0 0 248.669 3.992 50 5 BHBARN Cc1ccccc1CNc1cccc([N+](=O)[O-])c1 ZINC000004839898 179285974 /nfs/dbraw/zinc/28/59/74/179285974.db2.gz ZGMUFZZSZALRGL-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000004982116 178273301 /nfs/dbraw/zinc/27/33/01/178273301.db2.gz WPJTZCLHFWRBBC-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN Cc1cccc2c3nc4ccccc4nc3n(C)c21 ZINC000005017124 179225468 /nfs/dbraw/zinc/22/54/68/179225468.db2.gz MHGOQFOGBFURFZ-UHFFFAOYSA-N 0 0 247.301 3.583 50 5 BHBARN O=[N+]([O-])c1ccccc1Nc1ccc(Cl)cc1 ZINC000005018189 344898651 /nfs/dbraw/zinc/89/86/51/344898651.db2.gz RCLKXSIRDRWUGX-UHFFFAOYSA-N 0 0 248.669 3.992 50 5 BHBARN Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005159587 342759212 /nfs/dbraw/zinc/75/92/12/342759212.db2.gz CLCGHMOCOKRPMX-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN O=[N+]([O-])c1c2ccccc2ccc1C(F)(F)F ZINC000005518446 346244655 /nfs/dbraw/zinc/24/46/55/346244655.db2.gz RPHGUVLHDYKZFT-UHFFFAOYSA-N 0 0 241.168 3.767 50 5 BHBARN c1noc2c1oc1ccc3ccccc3c12 ZINC000005518522 183454774 /nfs/dbraw/zinc/45/47/74/183454774.db2.gz OABFCLARSJNXIU-UHFFFAOYSA-N 0 0 209.204 3.727 50 5 BHBARN O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1 ZINC000005687394 191122900 /nfs/dbraw/zinc/12/29/00/191122900.db2.gz PLKPKIIZGCWKSF-UHFFFAOYSA-N 0 0 245.282 3.519 50 5 BHBARN Cc1cc2c3nc4ccccc4nc3[nH]c2c(C)c1 ZINC000005687707 187929319 /nfs/dbraw/zinc/92/93/19/187929319.db2.gz JUOYIMZRGPYCIU-UHFFFAOYSA-N 0 0 247.301 3.881 50 5 BHBARN Cc1ccc2nc3c4ccccc4[nH]c3nc2c1 ZINC000005687794 346905081 /nfs/dbraw/zinc/90/50/81/346905081.db2.gz ARPZPNBBRBBYSG-UHFFFAOYSA-N 0 0 233.274 3.573 50 5 BHBARN CCc1ccc2sc3ccccc3c(=O)c2c1 ZINC000005719448 384126435 /nfs/dbraw/zinc/12/64/35/384126435.db2.gz YJQMXVDKXSQCDI-UHFFFAOYSA-N 0 0 240.327 3.977 50 5 BHBARN O=[N+]([O-])c1ccc2nc(C3CCCCC3)oc2c1 ZINC000005771030 350101333 /nfs/dbraw/zinc/10/13/33/350101333.db2.gz WEZNRIFRXWEAHW-UHFFFAOYSA-N 0 0 246.266 3.784 50 5 BHBARN c1ccc2cc3c4nonc4ccc3cc2c1 ZINC000005777952 350229995 /nfs/dbraw/zinc/22/99/95/350229995.db2.gz AVOXXMQHULWAPB-UHFFFAOYSA-N 0 0 220.231 3.529 50 5 BHBARN Cc1cccc2c3nc4ccccc4nc3[nH]c21 ZINC000005926885 179225392 /nfs/dbraw/zinc/22/53/92/179225392.db2.gz VQHJGAGABUJRIO-UHFFFAOYSA-N 0 0 233.274 3.573 50 5 BHBARN Cc1ccc(/C=C(\c2ccccc2)[N+](=O)[O-])cc1 ZINC000005928102 178351922 /nfs/dbraw/zinc/35/19/22/178351922.db2.gz OZVHNMFFEXDWBI-RVDMUPIBSA-N 0 0 239.274 3.770 50 5 BHBARN O=[N+]([O-])c1ccsc1/C=C\c1cccs1 ZINC000006192244 357017110 /nfs/dbraw/zinc/01/71/10/357017110.db2.gz LDIBMMXHZOWECK-ARJAWSKDSA-N 0 0 237.305 3.888 50 5 BHBARN O=[N+]([O-])c1cccc2c1cccc2C(F)(F)F ZINC000006473402 359315933 /nfs/dbraw/zinc/31/59/33/359315933.db2.gz PTVHKZOKYNGHQI-UHFFFAOYSA-N 0 0 241.168 3.767 50 5 BHBARN CCc1ccc2[nH]c3nc4ccccc4nc3c2c1 ZINC000006519762 384155708 /nfs/dbraw/zinc/15/57/08/384155708.db2.gz MBWOLNGCNQCQTK-UHFFFAOYSA-N 0 0 247.301 3.827 50 5 BHBARN c1ccc2c(c1)oc1nc3ccccc3nc21 ZINC000007814784 388551179 /nfs/dbraw/zinc/55/11/79/388551179.db2.gz KUQYJVRYTBTUOX-UHFFFAOYSA-N 0 0 220.231 3.529 50 5 BHBARN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1C ZINC000008412854 372703597 /nfs/dbraw/zinc/70/35/97/372703597.db2.gz XHTTYLZHZMGVAF-UHFFFAOYSA-N 0 0 242.278 3.955 50 5 BHBARN Cc1cc(=O)[nH]c2cc3oc4ccccc4c3cc12 ZINC000008830788 342805177 /nfs/dbraw/zinc/80/51/77/342805177.db2.gz PXTUEOYAGPJNRJ-UHFFFAOYSA-N 0 0 249.269 3.736 50 5 in-vitro BHBARN Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000009235446 370428262 /nfs/dbraw/zinc/42/82/62/370428262.db2.gz FHDACFWRGKSYIO-UHFFFAOYSA-N 0 0 242.278 3.955 50 5 BHBARN O=[N+]([O-])c1ccc(Oc2ccccc2)c(F)c1 ZINC000012398523 370865835 /nfs/dbraw/zinc/86/58/35/370865835.db2.gz MCYJINKNZSJACB-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN Nc1nc2c3ccccc3oc2c2ccccc12 ZINC000012583801 352326749 /nfs/dbraw/zinc/32/67/49/352326749.db2.gz HEMAQPDQICYTTQ-UHFFFAOYSA-N 0 0 234.258 3.716 50 5 BHBARN O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)cc21 ZINC000015443711 182948166 /nfs/dbraw/zinc/94/81/66/182948166.db2.gz PQDVHCLDYBFYSR-UHFFFAOYSA-N 0 0 238.246 3.743 50 5 BHBARN Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016083100 178325353 /nfs/dbraw/zinc/32/53/53/178325353.db2.gz XAIDWOFGGNDTPE-UHFFFAOYSA-N 0 0 213.236 3.570 50 5 BHBARN COc1cccc2ncc3c4ccccc4[nH]c3c21 ZINC000019910176 368373169 /nfs/dbraw/zinc/37/31/69/368373169.db2.gz RDJHUARFADFOGE-UHFFFAOYSA-N 0 0 248.285 3.878 50 5 BHBARN Cc1ccc(CNc2ccccc2[N+](=O)[O-])cc1 ZINC000019985650 178640380 /nfs/dbraw/zinc/64/03/80/178640380.db2.gz PKUPFGXYCXKGJQ-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN O=[N+]([O-])c1cnccc1NC1CCCCCCC1 ZINC000020370265 371273542 /nfs/dbraw/zinc/27/35/42/371273542.db2.gz ZOCKITVMGHZZBY-UHFFFAOYSA-N 0 0 249.314 3.515 50 5 BHBARN CC(C)(C)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000021992134 188109169 /nfs/dbraw/zinc/10/91/69/188109169.db2.gz AGZGOTUKAZSIIO-UHFFFAOYSA-N 0 0 213.664 3.546 50 5 BHBARN C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccncc1 ZINC000022113237 188109430 /nfs/dbraw/zinc/10/94/30/188109430.db2.gz KHHRTVVCJQGYMV-ZHACJKMWSA-N 0 0 240.262 3.550 50 5 BHBARN O=[N+]([O-])c1cccc(-c2csc(C3CC3)n2)c1 ZINC000028334860 182942957 /nfs/dbraw/zinc/94/29/57/182942957.db2.gz NXGVRAMEBGCLNT-UHFFFAOYSA-N 0 0 246.291 3.596 50 5 BHBARN CCCCCCc1ccc([N+](=O)[O-])cc1 ZINC000032173807 168681187 /nfs/dbraw/zinc/68/11/87/168681187.db2.gz YLWXUZXLBPAZJZ-UHFFFAOYSA-N 0 0 207.273 3.718 50 5 BHBARN O=[N+]([O-])c1ccc(-c2ccccc2)c(Cl)c1 ZINC000032191796 182925977 /nfs/dbraw/zinc/92/59/77/182925977.db2.gz CCRSECCNOMQGDJ-UHFFFAOYSA-N 0 0 233.654 3.915 50 5 BHBARN Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 ZINC000032303164 178326392 /nfs/dbraw/zinc/32/63/92/178326392.db2.gz VXPLSDQTIWIHJH-UHFFFAOYSA-N 0 0 213.236 3.570 50 5 BHBARN CCCCc1cc2cc([N+](=O)[O-])ccc2o1 ZINC000033978886 169017559 /nfs/dbraw/zinc/01/75/59/169017559.db2.gz XGAJABPTUOLUAE-UHFFFAOYSA-N 0 0 219.240 3.684 50 5 in-vitro BHBARN Cc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000034514050 346868475 /nfs/dbraw/zinc/86/84/75/346868475.db2.gz MDBQOGKTFGXBCE-UHFFFAOYSA-N 0 0 242.278 3.515 50 5 BHBARN CSc1ccccc1-c1ccc([N+](=O)[O-])cc1 ZINC000034581253 175582159 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ZINC000038206479 372443824 /nfs/dbraw/zinc/44/38/24/372443824.db2.gz OZVHNMFFEXDWBI-PTNGSMBKSA-N 0 0 239.274 3.770 50 5 BHBARN O=[N+]([O-])c1cccc(-c2cc(F)cc(F)c2)c1 ZINC000038247186 372526963 /nfs/dbraw/zinc/52/69/63/372526963.db2.gz JNGTYJUVIDNFBX-UHFFFAOYSA-N 0 0 235.189 3.540 50 5 BHBARN Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000039018989 372847122 /nfs/dbraw/zinc/84/71/22/372847122.db2.gz FKXLIELPNYJMJR-UHFFFAOYSA-N 0 0 213.236 3.570 50 5 BHBARN O=[N+]([O-])c1ccc(Sc2cccs2)cc1 ZINC000040448131 388415915 /nfs/dbraw/zinc/41/59/15/388415915.db2.gz HOHQPTIRZPSYMA-UHFFFAOYSA-N 0 0 237.305 3.808 50 5 BHBARN COc1cccc2c1ccc1ccc(O)cc12 ZINC000043214958 387273967 /nfs/dbraw/zinc/27/39/67/387273967.db2.gz UMCDUNLVQQGOMG-UHFFFAOYSA-N 0 0 224.259 3.707 50 5 BHBARN CC(=O)c1cc2ccc3cccnc3c2cc1C ZINC000045067929 387274773 /nfs/dbraw/zinc/27/47/73/387274773.db2.gz DWBZYVLMVMHVMS-UHFFFAOYSA-N 0 0 235.286 3.899 50 5 BHBARN NC1=C([N+](=O)[O-])CCCCCCCCCC1 ZINC000045068386 181206322 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FRKVAMSMDWIZHD-UHFFFAOYSA-N 0 0 249.310 3.712 50 5 BHBARN O=[N+]([O-])c1ccc(Oc2ccccc2F)cc1 ZINC000115743297 368386015 /nfs/dbraw/zinc/38/60/15/368386015.db2.gz ZLVANJFVMCRFOS-UHFFFAOYSA-N 0 0 233.198 3.526 50 5 BHBARN CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000116855598 368385943 /nfs/dbraw/zinc/38/59/43/368385943.db2.gz ZPIDQEHULWBSPU-UHFFFAOYSA-N 0 0 227.263 3.824 50 5 BHBARN c1ccc2c(c1)nc(N1CCCC1)c1ccccc21 ZINC000137604628 384539010 /nfs/dbraw/zinc/53/90/10/384539010.db2.gz WFGNCEDOPKGFRM-UHFFFAOYSA-N 0 0 248.329 3.988 50 5 BHBARN Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1 ZINC000141670423 368392685 /nfs/dbraw/zinc/39/26/85/368392685.db2.gz KUFLSCPZPQGGGQ-UHFFFAOYSA-N 0 0 229.235 3.696 50 5 BHBARN C=Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000142438873 583611918 /nfs/dbraw/zinc/61/19/18/583611918.db2.gz IJEFVBQLWKKYTB-UHFFFAOYSA-N 0 0 225.247 3.905 50 5 BHBARN C=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000144448471 541508959 /nfs/dbraw/zinc/50/89/59/541508959.db2.gz BQQUCPQCKWHKGH-UHFFFAOYSA-N 0 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CC(C)COc1ccc2cc([N+](=O)[O-])ccc2c1 ZINC000261493786 188193301 /nfs/dbraw/zinc/19/33/01/188193301.db2.gz JDWRNXUXYJBHEX-UHFFFAOYSA-N 0 0 245.278 3.783 50 5 BHBARN CCCCOc1c(F)cc([N+](=O)[O-])cc1Cl ZINC000261494305 168915901 /nfs/dbraw/zinc/91/59/01/168915901.db2.gz UPCSMQWYDDGYRY-UHFFFAOYSA-N 0 0 247.653 3.566 50 5 BHBARN O=[N+]([O-])c1cccc(SC2CCCC2)c1 ZINC000261494408 188193675 /nfs/dbraw/zinc/19/36/75/188193675.db2.gz WVTLHPQDGKJMCJ-UHFFFAOYSA-N 0 0 223.297 3.630 50 5 BHBARN CCCCOc1cc([N+](=O)[O-])cc(Cl)c1F ZINC000261494432 343501280 /nfs/dbraw/zinc/50/12/80/343501280.db2.gz XLYXCQPBZJQQGI-UHFFFAOYSA-N 0 0 247.653 3.566 50 5 BHBARN O=[N+]([O-])c1c(Cl)cc(Cl)cc1C(F)F ZINC000263622933 188193157 /nfs/dbraw/zinc/19/31/57/188193157.db2.gz CFTLBUPRUCNWJB-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1cc(Cl)c(C(F)F)c(Cl)c1 ZINC000263623067 182921570 /nfs/dbraw/zinc/92/15/70/182921570.db2.gz DKMZKGGYLXKQCY-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1cc(C(F)F)c(Cl)cc1Cl ZINC000263623077 385008072 /nfs/dbraw/zinc/00/80/72/385008072.db2.gz DLSJALHAZTUQKE-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1c(Cl)c(Cl)ccc1C(F)F ZINC000263623197 187331781 /nfs/dbraw/zinc/33/17/81/187331781.db2.gz FNTZGLCSXIFAIZ-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1ccc(Cl)c(Cl)c1C(F)F ZINC000263623455 182931825 /nfs/dbraw/zinc/93/18/25/182931825.db2.gz HQOBFKRBTNYLQW-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1cc(C(F)F)cc(Cl)c1Cl ZINC000263623630 385009810 /nfs/dbraw/zinc/00/98/10/385009810.db2.gz JEJFRURLWHYZSK-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1cc(Cl)c(Cl)c(C(F)F)c1 ZINC000263624075 182921423 /nfs/dbraw/zinc/92/14/23/182921423.db2.gz NEIPEZOTXBCDCU-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1cc(Cl)cc(C(F)F)c1Cl ZINC000263624237 385009045 /nfs/dbraw/zinc/00/90/45/385009045.db2.gz ONYUUXVFDHZDEK-UHFFFAOYSA-N 0 0 242.008 3.839 50 5 BHBARN O=[N+]([O-])c1ccc(Cl)c(C(F)F)c1Cl ZINC000263624883 385009687 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